(E)-N-[2-(heptylamino)-2-methylpropylidene]hydroxylamine

• ChemBase ID: 37573
• Molecular Formular: C11H24N2O
• Molecular Mass: 200.32106
• Monoisotopic Mass: 200.1888634
• SMILES: C(=N\O)/C(C)(C)NCCCCCCC
• Canonical SMILES: CCCCCCCNC(/C=N/O)(C)C
• InChI: InChI=1S/C11H24N2O/c1-4-5-6-7-8-9-12-11(2,3)10-13-14/h10,12,14H,4-9H2,1-3H3/b13-10+
• InChIKey: YYBCRELLTLWQPF-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[2-(heptylamino)-2-methylpropylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[2-(heptylamino)-2-methylpropylidene]hydroxylamine
• Synonyms: (1E)-2-(Heptylamino)-2-methylpropanal oxime

Database IDs

• MDL Number: MFCD00454634
• PubChem SID: 161000880
• PubChem CID: 25220574

CALCULATED PROPERTIES

• Acid pKa: 8.621497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23132452
• LogD (pH = 7.4): 1.245209
• Log P: 2.3017085
• Molar Refractivity: 60.5581 cm^3
• Polarizability: 23.940853 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false